(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol

C13H20BrNO — CID 71415314

IUPAC(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C[C@@H](CO)NCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-10(2)6-13(9-16)15-8-11-4-3-5-12(14)7-11/h3-5,7,10,13,15-16H,6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyNTPOQSQMZBIDNT-ZDUSSCGKSA-N
MW286.21 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol

(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 71415314) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol
PubChem CID71415314
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C[C@@H](CO)NCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-10(2)6-13(9-16)15-8-11-4-3-5-12(14)7-11/h3-5,7,10,13,15-16H,6,8-9H2,1-2H3/t13-/m0/s1
InChIKeyNTPOQSQMZBIDNT-ZDUSSCGKSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63454056
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719
1-(3-bromophenyl)-N-ethyl-4-methylpentan-2-amine
CID 60819223
2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 61246252
4-methyl-2-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 61247010
(3R)-3-[(3-bromophenyl)methylamino]butan-1-ol
CID 103854762
2-[(3-ethylphenyl)methylamino]propane-1,3-diol
CID 71028738
5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
CID 103859555
2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol
CID 115724199
4-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]phenol
CID 61240678
N-[(3-bromophenyl)methyl]butan-2-amine
CID 4717076
N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
CID 17291404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol (CID 71415314) is (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol is CC(C)C[C@@H](CO)NCc1cccc(Br)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is NTPOQSQMZBIDNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10(2)6-13(9-16)15-8-11-4-3-5-12(14)7-11/h3-5,7,10,13,15-16H,6,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol?
(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol has a molecular weight of 286.21 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 71415314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).